N-(1,3-benzodioxol-5-ylmethyl)-N-[(5,8-dimethoxy-2-pyrrolidin-1-ylquinolin-3-yl)methyl]-3-(3-methylpyrazol-1-yl)propanamide

C31H35N5O5 — CID 45204175

IUPACN-(1,3-benzodioxol-5-ylmethyl)-N-[(5,8-dimethoxy-2-pyrrolidin-1-ylquinolin-3-yl)methyl]-3-(3-methylpyrazol-1-yl)propanamide
SMILESCOc1ccc(OC)c2nc(N3CCCC3)c(CN(Cc3ccc4c(c3)OCO4)C(=O)CCn3ccc(C)n3)cc12
InChIInChI=1S/C31H35N5O5/c1-21-10-14-36(33-21)15-11-29(37)35(18-22-6-7-26-28(16-22)41-20-40-26)19-23-17-24-25(38-2)8-9-27(39-3)30(24)32-31(23)34-12-4-5-13-34/h6-10,14,16-17H,4-5,11-13,15,18-20H2,1-3H3
InChIKeyKWQXTRTVAXGLFJ-UHFFFAOYSA-N
MW557.65 g/mol
LogP4.70
Rot. Bonds10

About N-(1,3-benzodioxol-5-ylmethyl)-N-[(5,8-dimethoxy-2-pyrrolidin-1-ylquinolin-3-yl)methyl]-3-(3-methylpyrazol-1-yl)propanamide

N-(1,3-benzodioxol-5-ylmethyl)-N-[(5,8-dimethoxy-2-pyrrolidin-1-ylquinolin-3-yl)methyl]-3-(3-methylpyrazol-1-yl)propanamide (PubChem CID 45204175) has the molecular formula C31H35N5O5 and a molecular weight of 557.65 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-N-[(5,8-dimethoxy-2-pyrrolidin-1-ylquinolin-3-yl)methyl]-3-(3-methylpyrazol-1-yl)propanamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-N-[(5,8-dimethoxy-2-pyrrolidin-1-ylquinolin-3-yl)methyl]-3-(3-methylpyrazol-1-yl)propanamide
PubChem CID45204175
Molecular FormulaC31H35N5O5
Molecular Weight557.65 g/mol
Exact Mass557.26
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-N-[(5,8-dimethoxy-2-pyrrolidin-1-ylquinolin-3-yl)methyl]-3-(3-methylpyrazol-1-yl)propanamide
SMILESCOc1ccc(OC)c2nc(N3CCCC3)c(CN(Cc3ccc4c(c3)OCO4)C(=O)CCn3ccc(C)n3)cc12
InChIInChI=1S/C31H35N5O5/c1-21-10-14-36(33-21)15-11-29(37)35(18-22-6-7-26-28(16-22)41-20-40-26)19-23-17-24-25(38-2)8-9-27(39-3)30(24)32-31(23)34-12-4-5-13-34/h6-10,14,16-17H,4-5,11-13,15,18-20H2,1-3H3
InChIKeyKWQXTRTVAXGLFJ-UHFFFAOYSA-N
XLogP4.70
TPSA91.18 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.65
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-N-[(5,8-dimethoxy-2-pyrrolidin-1-ylquinolin-3-yl)methyl]-2-(2-methyl-1,3-thiazol-4-yl)acetamide
CID 45249608
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-N-[(5,8-dimethoxy-2-pyrrolidin-1-ylquinolin-3-yl)methyl]oxolane-2-carboxamide
CID 42460475
N-(1,3-benzodioxol-5-ylmethyl)-N-[[2-(dimethylamino)-5,8-dimethoxyquinolin-3-yl]methyl]-3-methylthiophene-2-carboxamide
CID 26336566
N-(1,3-benzodioxol-5-ylmethyl)-3-(3,5-dimethylpyrazol-1-yl)-N-[(2-morpholin-4-yl-7,8-dihydro-6H-cyclopenta[g]quinolin-3-yl)methyl]propanamide
CID 45235747
N-[2-(4-fluorophenyl)ethyl]-N-[(7-methoxy-2-morpholin-4-ylquinolin-3-yl)methyl]-3-(3-methylpyrazol-1-yl)propanamide
CID 42438144
N-(1,3-benzodioxol-5-ylmethyl)-N-[[2-(dimethylamino)-5,8-dimethoxyquinolin-3-yl]methyl]thiophene-2-carboxamide
CID 26397490
N-(1,3-benzodioxol-5-ylmethyl)-N-[(4-methoxyphenyl)methyl]-2-phenylacetamide
CID 42724435
N-[[6-(dimethylamino)-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl]-3-(3-methylpyrazol-1-yl)-N-(oxolan-2-ylmethyl)propanamide
CID 56854668
N-(1,3-benzodioxol-5-ylmethyl)-N-[(7-methylsulfanyl-2-pyrrolidin-1-ylquinolin-3-yl)methyl]furan-2-carboxamide
CID 28953692
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-[(1,5-dimethylpyrazol-3-yl)methyl]-3-piperidin-1-ylpropanamide
CID 42791855
N-(1,3-benzodioxol-5-ylmethyl)-2-(3,4-dimethoxyphenyl)-N-ethyl-4-methyl-1,3-thiazole-5-carboxamide
CID 55414327
N-[2-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]-2-oxoethyl]-3,4,5-trimethoxybenzamide
CID 55396620

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N-[(5,8-dimethoxy-2-pyrrolidin-1-ylquinolin-3-yl)methyl]-3-(3-methylpyrazol-1-yl)propanamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N-[(5,8-dimethoxy-2-pyrrolidin-1-ylquinolin-3-yl)methyl]-3-(3-methylpyrazol-1-yl)propanamide (CID 45204175) is N-(1,3-benzodioxol-5-ylmethyl)-N-[(5,8-dimethoxy-2-pyrrolidin-1-ylquinolin-3-yl)methyl]-3-(3-methylpyrazol-1-yl)propanamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-N-[(5,8-dimethoxy-2-pyrrolidin-1-ylquinolin-3-yl)methyl]-3-(3-methylpyrazol-1-yl)propanamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-N-[(5,8-dimethoxy-2-pyrrolidin-1-ylquinolin-3-yl)methyl]-3-(3-methylpyrazol-1-yl)propanamide is COc1ccc(OC)c2nc(N3CCCC3)c(CN(Cc3ccc4c(c3)OCO4)C(=O)CCn3ccc(C)n3)cc12.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-N-[(5,8-dimethoxy-2-pyrrolidin-1-ylquinolin-3-yl)methyl]-3-(3-methylpyrazol-1-yl)propanamide?
The InChIKey is KWQXTRTVAXGLFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N5O5/c1-21-10-14-36(33-21)15-11-29(37)35(18-22-6-7-26-28(16-22)41-20-40-26)19-23-17-24-25(38-2)8-9-27(39-3)30(24)32-31(23)34-12-4-5-13-34/h6-10,14,16-17H,4-5,11-13,15,18-20H2,1-3H3.
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-N-[(5,8-dimethoxy-2-pyrrolidin-1-ylquinolin-3-yl)methyl]-3-(3-methylpyrazol-1-yl)propanamide?
N-(1,3-benzodioxol-5-ylmethyl)-N-[(5,8-dimethoxy-2-pyrrolidin-1-ylquinolin-3-yl)methyl]-3-(3-methylpyrazol-1-yl)propanamide has a molecular weight of 557.65 g/mol, XLogP of 4.70, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-N-[(5,8-dimethoxy-2-pyrrolidin-1-ylquinolin-3-yl)methyl]-3-(3-methylpyrazol-1-yl)propanamide is sourced from PubChem (CID 45204175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).